N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine

C17H25Cl2N — CID 81032114

IUPACN-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H25Cl2N/c1-3-8-20-11-13-5-4-12(2)9-15(13)16-10-14(18)6-7-17(16)19/h6-7,10,12-13,15,20H,3-5,8-9,11H2,1-2H3
InChIKeyULCFRIISGAVKHS-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.51
Rot. Bonds5

About N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 81032114) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID81032114
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H25Cl2N/c1-3-8-20-11-13-5-4-12(2)9-15(13)16-10-14(18)6-7-17(16)19/h6-7,10,12-13,15,20H,3-5,8-9,11H2,1-2H3
InChIKeyULCFRIISGAVKHS-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11333043
(RR/SS)-2-[1-(3-chlorophenyl)-3-methylbutyl]piperidine
CID 11499958
9-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 24773901
4-[(E)-3-[2-(3-chlorophenyl)phenyl]prop-2-enyl]piperidine
CID 46890907
3-(3-chloro-4-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71541193
trans-(1S,2R)-N-[(3-chloro-4-methylphenyl)methyl]-2-phenylcyclopropan-1-amine
CID 145983937
N-[2-[4-(2-chloro-4-fluorophenyl)cyclohexyl]ethyl]cyclopentanamine
CID 155757722
3-[5-Chloro-2-(3,4-dimethylphenyl)phenyl]pyrrolidine
CID 46206344
Benzenepropanamine, 3-chloro-4-cyclohexyl-N,N-diethyl-, hydrochloride
CID 3044145
5H-Benzocyclohepten-7-amine, 6,7-dihydro-4-chloro-N-methyl-, hydrochloride
CID 3046880
4-(2-Chlorophenyl)piperidine hydrochloride
CID 21936951
N-[2-[4-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-1-methylcyclopentan-1-amine
CID 146767447

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 81032114) is N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is ULCFRIISGAVKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-3-8-20-11-13-5-4-12(2)9-15(13)16-10-14(18)6-7-17(16)19/h6-7,10,12-13,15,20H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81032114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).